| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4518517
Max Phase: Preclinical
Molecular Formula: C21H32O5
Molecular Weight: 364.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)OC)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1
Standard InChI: InChI=1S/C21H32O5/c1-14-7-6-11-21(4)18(26-21)13-16(15(2)19(23)25-5)10-12-20(3,24)17(22)9-8-14/h7,16,18,24H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,18+,20-,21-/m0/s1
Standard InChI Key: ODXYURWJQNZDAO-QSQZHANQSA-N
Associated Targets(Human)
A549 (127892 Activities)
HT-29 (80576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SNU-398 (481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CAPAN-1 (772 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 364.48 | Molecular Weight (Monoisotopic): 364.2250 | AlogP: 3.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.27 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 2.87 |
References
| 1. Wu Q, Li XW, Li H, Yao LG, Tang W, Miao ZH, Wang H, Guo YW.. (2019) Bioactive polyoxygenated cembranoids from a novel Hainan chemotype of the soft coral Sinularia flexibilis., 29 (2): [PMID:30528697] [10.1016/j.bmcl.2018.12.004] |
Source
Source(1):